MMsINC Database Search


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MMsINC code: MMs02241407

Type: Ionized
Formula: C₁₇H₁₁O₄-

SMILES:

O1C=C(C(=O)c2c1c(ccc2)CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H12O4/c18-15(19)9-12-7-4-8-13-16(20)14(10-21-17(12)13)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2624 kcal/mol

Physical Properties
Molecular Weight: 279.271 g/mol	logS: -4.5506	SlogP: 1.59517	Reactive groups: 1

Topological Properties
Globularity: 0.0409965	Sterimol/B1: 2.74856	Sterimol/B2: 2.95927	Sterimol/B3: 4.48476
Sterimol/B4: 4.97908	Sterimol/L: 15.3263

Surface and Volume Properties
Accessible surface: 493.787	Positive charged surface: 239.402	Negative charged surface: 254.385	Volume: 257.125
Hydrophobic surface: 378.194	Hydrophilic surface: 115.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02241406
NCID-ZINC01584869